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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:27:54 UTC

Update Date

2022-03-07 02:54:52 UTC

HMDB ID

HMDB0036333

Secondary Accession Numbers

HMDB36333

Metabolite Identification

Common Name

4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside]

Description

4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), green tea, red tea, black tea, and herbal tea. This could make 4'-hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside].

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241214352D          

 43 46  0  0  0  0            999 V2000
    0.7156    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714    3.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    2.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    4.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    4.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    4.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    3.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    2.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    3.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    2.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2770    0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125    1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881    0.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -0.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059    0.3816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   -1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -1.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -2.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   -2.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -4.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909   -4.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -2.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798   -4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 41  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  2  0  0  0  0
 37 40  1  0  0  0  0
 40 43  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0036333
     RDKit          3D
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2...
 77 80  0  0  0  0  0  0  0  0999 V2000
   -4.9100    4.5811    2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0824    3.8912    2.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0532    2.8047    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8806    2.3549    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004    1.2832   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865    0.7684   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    1.3558   -0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682   -0.2963   -1.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -0.9101   -2.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743   -1.6223   -1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -2.1036   -2.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799   -2.8808   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -3.1876   -0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260   -2.2714   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495   -2.1214    0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831   -2.2265    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -0.8947    0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539   -0.8238    0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292    0.0767   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915   -0.0867   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0407    0.7661   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4620    1.8294   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    2.7374   -2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5871    3.8573   -3.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4959    2.5764   -2.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026    1.9675   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349    1.1223   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -0.6833    2.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   -1.6215    3.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -1.3340    4.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510   -0.0639    4.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663   -3.0417    2.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -3.3827    3.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665   -3.2692    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539   -3.0607    1.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -0.9916   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    0.0154   -1.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889    0.6358   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2626    1.0576    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4869    0.4474   -0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6212   -0.6713   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2532    2.1387    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4443    2.5771    1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884    4.7042    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489    4.1260    3.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331    5.6306    2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410    2.8270    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -0.2142   -3.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -1.6565   -3.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.3204   -3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -2.7034   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -3.6601   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -2.4903   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -2.4137   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -0.1031    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7891   -0.8939    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1269    0.6316   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    4.3131   -4.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    3.5199   -3.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    4.6160   -2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383    2.8070   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    1.2835   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -1.5772    3.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -2.0826    5.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125   -1.4345    4.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    0.3084    4.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970   -3.7085    3.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -4.0250    2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -4.2924    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105   -3.6854    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -0.7551    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    0.7232   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0884   -0.2103   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5860   -0.3650   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4062    3.3744    2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
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 22 23  1  0
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 22 26  1  0
 26 27  2  0
 17 28  1  0
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 29 30  1  0
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 29 32  1  0
 32 33  1  0
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 34 35  1  0
 14 36  1  0
 36 37  1  0
  5 38  2  0
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 39 40  1  0
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 39 42  2  0
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 42  3  1  0
 36 10  1  0
 34 16  1  0
 27 19  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  9 48  1  0
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 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 41 74  1  0
 41 75  1  0
 41 76  1  0
 43 77  1  0
M  END


  Mrv0541 02241214352D          

 43 46  0  0  0  0            999 V2000
    0.7156    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714    3.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    2.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    4.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    4.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    4.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    3.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0019    3.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    2.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    1.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424    1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125    1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881    0.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -0.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059    0.3816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   -1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -1.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -2.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   -2.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -4.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909   -4.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -2.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798   -4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 41  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  2  0  0  0  0
 37 40  1  0  0  0  0
 40 43  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036333

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C(=O)OCC1(O)COC(OC2C(O)C(O)C(CO)OC2OC2=CC=C(C=C2)C(C)=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O15/c1-13(30)14-4-6-16(7-5-14)41-26-23(22(33)21(32)19(10-29)42-26)43-27-24(34)28(36,12-40-27)11-39-25(35)15-8-17(37-2)20(31)18(9-15)38-3/h4-9,19,21-24,26-27,29,31-34,36H,10-12H2,1-3H3

> <INCHI_KEY>
DPDBFIMFRJQAKL-UHFFFAOYSA-N

> <FORMULA>
C28H34O15

> <MOLECULAR_WEIGHT>
610.5606

> <EXACT_MASS>
610.189770418

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
60.741320000336714

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-0.44084714466666614

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.79317072836392

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.434584737248517

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925692672834

> <JCHEM_POLAR_SURFACE_AREA>
220.12999999999997

> <JCHEM_REFRACTIVITY>
141.98559999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036333
     RDKit          3D
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2...
 77 80  0  0  0  0  0  0  0  0999 V2000
   -4.9100    4.5811    2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0824    3.8912    2.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0532    2.8047    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8806    2.3549    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004    1.2832   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865    0.7684   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    1.3558   -0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682   -0.2963   -1.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -0.9101   -2.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743   -1.6223   -1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -2.1036   -2.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799   -2.8808   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -3.1876   -0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260   -2.2714   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495   -2.1214    0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831   -2.2265    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -0.8947    0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539   -0.8238    0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292    0.0767   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915   -0.0867   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0407    0.7661   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4620    1.8294   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    2.7374   -2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5871    3.8573   -3.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4959    2.5764   -2.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026    1.9675   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349    1.1223   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -0.6833    2.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   -1.6215    3.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -1.3340    4.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510   -0.0639    4.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663   -3.0417    2.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -3.3827    3.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665   -3.2692    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539   -3.0607    1.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -0.9916   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    0.0154   -1.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889    0.6358   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2626    1.0576    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4869    0.4474   -0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6212   -0.6713   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2532    2.1387    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4443    2.5771    1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884    4.7042    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489    4.1260    3.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331    5.6306    2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410    2.8270    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -0.2142   -3.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -1.6565   -3.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.3204   -3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -2.7034   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -3.6601   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -2.4903   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -2.4137   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -0.1031    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7891   -0.8939    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1269    0.6316   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    4.3131   -4.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    3.5199   -3.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    4.6160   -2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383    2.8070   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    1.2835   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -1.5772    3.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -2.0826    5.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125   -1.4345    4.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    0.3084    4.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970   -3.7085    3.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -4.0250    2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -4.2924    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105   -3.6854    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -0.7551    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    0.7232   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0884   -0.2103   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5860   -0.3650   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8434   -1.4374   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5987   -1.1353   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4062    3.3744    2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 22 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 14 36  1  0
 36 37  1  0
  5 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  2  0
 42 43  1  0
 42  3  1  0
 36 10  1  0
 34 16  1  0
 27 19  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  9 48  1  0
  9 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 16 54  1  0
 17 55  1  0
 20 56  1  0
 21 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 27 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 41 74  1  0
 41 75  1  0
 41 76  1  0
 43 77  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.336   8.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.336   6.556   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.668   5.786   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.997   6.556   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.997   8.096   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.668   8.864   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.332   5.786   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.667   6.556   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.332   4.246   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.004   8.864   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.328   8.096   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.665   8.864   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.000   8.096   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.000   6.556   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.665   5.786   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.328   6.556   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.332   8.864   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.667   8.096   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.332   5.786   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.665   4.246   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.004   5.786   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.004   4.246   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.328   3.471   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.012   1.965   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.517   1.800   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.143   3.204   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.284   0.466   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.517  -0.866   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.650   3.520   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.571   0.712   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.284  -2.201   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.517  -3.533   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.819  -2.201   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.033  -3.533   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.808  -4.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.033  -6.197   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.517  -6.197   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.284  -4.860   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.808  -7.532   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.290  -7.529   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.348  -4.857   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.120  -6.189   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.522  -8.864   0.000  0.00  0.00           C+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   20                                                  
CONECT   16   11   15   21                                                  
CONECT   17   13   18                                                       
CONECT   18   17                                                            
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   30                                             
CONECT   26   22   25   29                                                  
CONECT   27   25   28                                                       
CONECT   28   27   31                                                       
CONECT   29   26                                                            
CONECT   30   25                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31   34   38                                                  
CONECT   33   31                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   38   40                                                  
CONECT   38   32   37                                                       
CONECT   39   36                                                            
CONECT   40   37   43                                                       
CONECT   41   35   42                                                       
CONECT   42   41                                                            
CONECT   43   40                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

COMPND    HMDB0036333
HETATM    1  C1  UNL     1      -4.910   4.581   2.319  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.082   3.891   2.005  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.053   2.805   1.144  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.881   2.355   0.558  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.900   1.283  -0.284  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.687   0.768  -0.939  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.611   1.356  -0.696  1.00  0.00           O  
HETATM    8  O3  UNL     1      -3.668  -0.296  -1.783  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.651  -0.910  -2.464  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.574  -1.622  -1.822  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.677  -2.104  -2.822  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.980  -2.881  -1.059  1.00  0.00           C  
HETATM   13  O5  UNL     1      -0.886  -3.188  -0.256  1.00  0.00           O  
HETATM   14  C9  UNL     1       0.126  -2.271  -0.500  1.00  0.00           C  
HETATM   15  O6  UNL     1       0.949  -2.121   0.569  1.00  0.00           O  
HETATM   16  C10 UNL     1       2.283  -2.227   0.405  1.00  0.00           C  
HETATM   17  C11 UNL     1       2.908  -0.895   0.851  1.00  0.00           C  
HETATM   18  O7  UNL     1       4.254  -0.824   0.554  1.00  0.00           O  
HETATM   19  C12 UNL     1       4.929   0.077  -0.241  1.00  0.00           C  
HETATM   20  C13 UNL     1       6.292  -0.087  -0.380  1.00  0.00           C  
HETATM   21  C14 UNL     1       7.041   0.766  -1.153  1.00  0.00           C  
HETATM   22  C15 UNL     1       6.462   1.829  -1.827  1.00  0.00           C  
HETATM   23  C16 UNL     1       7.260   2.737  -2.648  1.00  0.00           C  
HETATM   24  C17 UNL     1       6.587   3.857  -3.338  1.00  0.00           C  
HETATM   25  O8  UNL     1       8.496   2.576  -2.772  1.00  0.00           O  
HETATM   26  C18 UNL     1       5.103   1.968  -1.669  1.00  0.00           C  
HETATM   27  C19 UNL     1       4.335   1.122  -0.899  1.00  0.00           C  
HETATM   28  O9  UNL     1       2.618  -0.683   2.199  1.00  0.00           O  
HETATM   29  C20 UNL     1       3.119  -1.622   3.056  1.00  0.00           C  
HETATM   30  C21 UNL     1       2.520  -1.334   4.434  1.00  0.00           C  
HETATM   31  O10 UNL     1       2.851  -0.064   4.892  1.00  0.00           O  
HETATM   32  C22 UNL     1       2.766  -3.042   2.723  1.00  0.00           C  
HETATM   33  O11 UNL     1       1.515  -3.383   3.186  1.00  0.00           O  
HETATM   34  C23 UNL     1       2.967  -3.269   1.259  1.00  0.00           C  
HETATM   35  O12 UNL     1       4.354  -3.061   1.036  1.00  0.00           O  
HETATM   36  C24 UNL     1      -0.720  -0.992  -0.772  1.00  0.00           C  
HETATM   37  O13 UNL     1       0.096   0.015  -1.230  1.00  0.00           O  
HETATM   38  C25 UNL     1      -6.089   0.636  -0.560  1.00  0.00           C  
HETATM   39  C26 UNL     1      -7.263   1.058   0.004  1.00  0.00           C  
HETATM   40  O14 UNL     1      -8.487   0.447  -0.235  1.00  0.00           O  
HETATM   41  C27 UNL     1      -8.621  -0.671  -1.089  1.00  0.00           C  
HETATM   42  C28 UNL     1      -7.253   2.139   0.855  1.00  0.00           C  
HETATM   43  O15 UNL     1      -8.444   2.577   1.435  1.00  0.00           O  
HETATM   44  H1  UNL     1      -4.288   4.704   1.424  1.00  0.00           H  
HETATM   45  H2  UNL     1      -4.349   4.126   3.175  1.00  0.00           H  
HETATM   46  H3  UNL     1      -5.133   5.631   2.677  1.00  0.00           H  
HETATM   47  H4  UNL     1      -3.941   2.827   0.747  1.00  0.00           H  
HETATM   48  H5  UNL     1      -2.174  -0.214  -3.244  1.00  0.00           H  
HETATM   49  H6  UNL     1      -3.169  -1.656  -3.166  1.00  0.00           H  
HETATM   50  H7  UNL     1      -0.531  -1.320  -3.413  1.00  0.00           H  
HETATM   51  H8  UNL     1      -2.890  -2.703  -0.444  1.00  0.00           H  
HETATM   52  H9  UNL     1      -2.194  -3.660  -1.818  1.00  0.00           H  
HETATM   53  H10 UNL     1       0.583  -2.490  -1.455  1.00  0.00           H  
HETATM   54  H11 UNL     1       2.607  -2.414  -0.629  1.00  0.00           H  
HETATM   55  H12 UNL     1       2.362  -0.103   0.306  1.00  0.00           H  
HETATM   56  H13 UNL     1       6.789  -0.894   0.121  1.00  0.00           H  
HETATM   57  H14 UNL     1       8.127   0.632  -1.261  1.00  0.00           H  
HETATM   58  H15 UNL     1       7.283   4.313  -4.071  1.00  0.00           H  
HETATM   59  H16 UNL     1       5.671   3.520  -3.877  1.00  0.00           H  
HETATM   60  H17 UNL     1       6.232   4.616  -2.591  1.00  0.00           H  
HETATM   61  H18 UNL     1       4.638   2.807  -2.200  1.00  0.00           H  
HETATM   62  H19 UNL     1       3.266   1.284  -0.813  1.00  0.00           H  
HETATM   63  H20 UNL     1       4.221  -1.577   3.191  1.00  0.00           H  
HETATM   64  H21 UNL     1       2.914  -2.083   5.127  1.00  0.00           H  
HETATM   65  H22 UNL     1       1.412  -1.435   4.358  1.00  0.00           H  
HETATM   66  H23 UNL     1       3.669   0.308   4.474  1.00  0.00           H  
HETATM   67  H24 UNL     1       3.497  -3.709   3.262  1.00  0.00           H  
HETATM   68  H25 UNL     1       1.134  -4.025   2.526  1.00  0.00           H  
HETATM   69  H26 UNL     1       2.787  -4.292   0.918  1.00  0.00           H  
HETATM   70  H27 UNL     1       4.711  -3.685   0.372  1.00  0.00           H  
HETATM   71  H28 UNL     1      -1.280  -0.755   0.163  1.00  0.00           H  
HETATM   72  H29 UNL     1       0.177   0.723  -0.547  1.00  0.00           H  
HETATM   73  H30 UNL     1      -6.088  -0.210  -1.227  1.00  0.00           H  
HETATM   74  H31 UNL     1      -8.586  -0.365  -2.167  1.00  0.00           H  
HETATM   75  H32 UNL     1      -7.843  -1.437  -0.932  1.00  0.00           H  
HETATM   76  H33 UNL     1      -9.599  -1.135  -0.925  1.00  0.00           H  
HETATM   77  H34 UNL     1      -8.406   3.374   2.054  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   47
CONECT    5    6   38   38
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   48   49
CONECT   10   11   12   36
CONECT   11   50
CONECT   12   13   51   52
CONECT   13   14
CONECT   14   15   36   53
CONECT   15   16
CONECT   16   17   34   54
CONECT   17   18   28   55
CONECT   18   19
CONECT   19   20   20   27
CONECT   20   21   56
CONECT   21   22   22   57
CONECT   22   23   26
CONECT   23   24   25   25
CONECT   24   58   59   60
CONECT   26   27   27   61
CONECT   27   62
CONECT   28   29
CONECT   29   30   32   63
CONECT   30   31   64   65
CONECT   31   66
CONECT   32   33   34   67
CONECT   33   68
CONECT   34   35   69
CONECT   35   70
CONECT   36   37   71
CONECT   37   72
CONECT   38   39   73
CONECT   39   40   42   42
CONECT   40   41
CONECT   41   74   75   76
CONECT   42   43
CONECT   43   77
END

HMDB0036333
     RDKit          3D
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2...
 77 80  0  0  0  0  0  0  0  0999 V2000
   -4.9100    4.5811    2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0824    3.8912    2.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0532    2.8047    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8806    2.3549    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004    1.2832   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865    0.7684   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    1.3558   -0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682   -0.2963   -1.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -0.9101   -2.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743   -1.6223   -1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -2.1036   -2.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799   -2.8808   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -3.1876   -0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260   -2.2714   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495   -2.1214    0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831   -2.2265    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -0.8947    0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539   -0.8238    0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292    0.0767   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915   -0.0867   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0407    0.7661   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4620    1.8294   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    2.7374   -2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5871    3.8573   -3.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4959    2.5764   -2.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026    1.9675   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349    1.1223   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -0.6833    2.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   -1.6215    3.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -1.3340    4.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510   -0.0639    4.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663   -3.0417    2.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -3.3827    3.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665   -3.2692    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539   -3.0607    1.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -0.9916   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    0.0154   -1.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889    0.6358   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2626    1.0576    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4869    0.4474   -0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6212   -0.6713   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2532    2.1387    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4443    2.5771    1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884    4.7042    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489    4.1260    3.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331    5.6306    2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410    2.8270    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -0.2142   -3.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -1.6565   -3.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.3204   -3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -2.7034   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -3.6601   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -2.4903   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -2.4137   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -0.1031    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7891   -0.8939    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1269    0.6316   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    4.3131   -4.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    3.5199   -3.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    4.6160   -2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383    2.8070   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    1.2835   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -1.5772    3.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -2.0826    5.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125   -1.4345    4.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    0.3084    4.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970   -3.7085    3.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -4.0250    2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -4.2924    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105   -3.6854    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -0.7551    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    0.7232   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0884   -0.2103   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5860   -0.3650   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8434   -1.4374   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5987   -1.1353   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4062    3.3744    2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 22 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 14 36  1  0
 36 37  1  0
  5 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  2  0
 42 43  1  0
 42  3  1  0
 36 10  1  0
 34 16  1  0
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  4 47  1  0
  9 48  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoic acid	Generator

Chemical Formula

C₂₈H₃₄O₁₅

Average Molecular Weight

610.5606

Monoisotopic Molecular Weight

610.189770418

IUPAC Name

(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate

Traditional Name

(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate

CAS Registry Number

228405-06-9

SMILES

COC1=CC(=CC(OC)=C1O)C(=O)OCC1(O)COC(OC2C(O)C(O)C(CO)OC2OC2=CC=C(C=C2)C(C)=O)C1O

InChI Identifier

InChI=1S/C28H34O15/c1-13(30)14-4-6-16(7-5-14)41-26-23(22(33)21(32)19(10-29)42-26)43-27-24(34)28(36,12-40-27)11-39-25(35)15-8-17(37-2)20(31)18(9-15)38-3/h4-9,19,21-24,26-27,29,31-34,36H,10-12H2,1-3H3

InChI Key

DPDBFIMFRJQAKL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Phenolic glycoside
Alkyl-phenylketone
Gallic acid or derivatives
O-glycosyl compound
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
M-methoxybenzoic acid or derivatives
Glycosyl compound
Disaccharide
Methoxyphenol
Benzoate ester
Dimethoxybenzene
M-dimethoxybenzene
Benzoic acid or derivatives
Phenylketone
Acetophenone
Aryl alkyl ketone
Aryl ketone
Benzoyl
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Tertiary alcohol
Tetrahydrofuran
Ketone
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036333)
Cytoplasm (HMDB: HMDB0036333)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036333)

Source

Exogenous

Food

Food (HMDB: HMDB0036333)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0036333)

Not Available

Nutrient (HMDB: HMDB0036333)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.77 g/L	ALOGPS
logP	0.26	ALOGPS
logP	-0.44	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	220.13 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	141.99 m³·mol⁻¹	ChemAxon
Polarizability	60.74 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	237.094	31661259
DarkChem	[M-H]-	231.639	31661259
DeepCCS	[M+H]+	224.261	30932474
DeepCCS	[M-H]-	221.866	30932474
DeepCCS	[M-2H]-	254.86	30932474
DeepCCS	[M+Na]+	230.174	30932474
AllCCS	[M+H]+	233.6	32859911
AllCCS	[M+H-H2O]+	232.6	32859911
AllCCS	[M+NH4]+	234.5	32859911
AllCCS	[M+Na]+	234.8	32859911
AllCCS	[M-H]-	225.5	32859911
AllCCS	[M+Na-2H]-	227.9	32859911
AllCCS	[M+HCOO]-	230.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside]	COC1=CC(=CC(OC)=C1O)C(=O)OCC1(O)COC(OC2C(O)C(O)C(CO)OC2OC2=CC=C(C=C2)C(C)=O)C1O	5290.0	Standard polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside]	COC1=CC(=CC(OC)=C1O)C(=O)OCC1(O)COC(OC2C(O)C(O)C(CO)OC2OC2=CC=C(C=C2)C(C)=O)C1O	4526.7	Standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside]	COC1=CC(=CC(OC)=C1O)C(=O)OCC1(O)COC(OC2C(O)C(O)C(CO)OC2OC2=CC=C(C=C2)C(C)=O)C1O	5117.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TMS,isomer #1	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	4880.0	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TMS,isomer #2	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O)C2O)=CC(OC)=C1O	4951.0	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TMS,isomer #3	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	4916.0	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TMS,isomer #4	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	4894.9	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TMS,isomer #5	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	4938.2	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TMS,isomer #6	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	4931.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #1	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	4771.2	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #10	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	4769.5	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #11	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	4726.5	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #12	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4764.2	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #13	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	4785.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #14	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O[Si](C)(C)C)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	4760.8	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #15	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	4794.7	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #2	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	4736.4	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #3	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	4730.7	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #4	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4732.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #5	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4745.2	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #6	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	4811.0	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #7	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	4774.7	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #8	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	4781.6	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #9	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	4776.3	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #1	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	4660.2	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #10	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4604.5	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #11	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O	4690.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #12	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	4664.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #13	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	4669.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #14	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	4630.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #15	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O[Si](C)(C)C)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	4620.2	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #16	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4613.6	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #17	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	4651.0	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #18	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4632.3	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #19	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4606.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #2	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	4643.5	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #20	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	4662.9	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #3	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4640.4	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #4	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4629.5	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #5	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	4644.5	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #6	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4610.3	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #7	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4626.0	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #8	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4587.4	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #9	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O[Si](C)(C)C)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4609.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #1	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C	4577.5	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #10	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4470.8	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #11	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O	4563.4	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #12	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O	4560.0	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #13	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4527.6	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #14	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4483.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #15	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4513.0	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #2	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4549.0	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #3	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4556.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #4	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4511.8	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #5	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O[Si](C)(C)C)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4521.3	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #6	COC1=CC(C(=O)OCC2(O[Si](C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4511.6	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #7	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4535.5	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #8	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4536.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #9	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4506.5	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TBDMS,isomer #1	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5144.5	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TBDMS,isomer #2	COC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O)C2O)=CC(OC)=C1O	5189.4	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TBDMS,isomer #3	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5183.7	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TBDMS,isomer #4	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C2O)=CC(OC)=C1O	5162.3	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TBDMS,isomer #5	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5154.0	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TBDMS,isomer #6	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5181.3	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #1	COC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5247.8	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #10	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5247.4	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #11	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5216.0	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #12	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5265.4	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #13	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2O)=CC(OC)=C1O	5250.2	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #14	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5250.2	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #15	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5247.3	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #2	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5207.5	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #3	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5206.6	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #4	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5219.3	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #5	COC1=CC(C(=O)OCC2(O)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5224.7	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #6	COC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O)C2O)=CC(OC)=C1O	5255.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #7	COC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C2O)=CC(OC)=C1O	5253.8	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #8	COC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5270.3	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #9	COC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)COC(OC3C(OC4=CC=C(C(C)=O)C=C4)OC(CO)C(O)C3O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5244.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-003u-5958360000-ab67c9e1bbe62646f7c1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (1 TMS) - 70eV, Positive	splash10-0frb-6239027000-6a6463e83ef36b104ac2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 10V, Positive-QTOF	splash10-0019-0962111000-53e735aa32aa07fea6b2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 20V, Positive-QTOF	splash10-000i-0920000000-be966f995b764b0f906e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 40V, Positive-QTOF	splash10-000i-1900000000-17bcaf7afa60d3f93fe9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 10V, Negative-QTOF	splash10-0571-0943023000-9f356ac85101a1710b9e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 20V, Negative-QTOF	splash10-002r-1922000000-1a87d0c59cc0c5449275	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 40V, Negative-QTOF	splash10-000i-2911000000-6825e1424078c1d1fb64	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 10V, Negative-QTOF	splash10-0a4r-0400395000-4dd7d2759b5d7c9b2e2a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 20V, Negative-QTOF	splash10-000m-3542090000-4a84a4fbb574d3d96e3a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 40V, Negative-QTOF	splash10-100a-3920001000-3b35e6311ee2008e35f1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 10V, Positive-QTOF	splash10-03di-2958454000-d1d4d9d46f2fddaf156f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 20V, Positive-QTOF	splash10-08fv-1894041000-124550ffb4f8bb946b6b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 40V, Positive-QTOF	splash10-0a4i-9721030000-56d30bf159ce9d92f74a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015204

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85245577

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] (HMDB0036333)

MOL for HMDB0036333 (4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside])

3D MOL for HMDB0036333 (4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside])

3D SDF for HMDB0036333 (4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside])

3D-SDF for HMDB0036333 (4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside])

PDB for HMDB0036333 (4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside])

3D PDB for HMDB0036333 (4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside])

SMILES for HMDB0036333 (4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside])

INCHI for HMDB0036333 (4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside])

Structure for HMDB0036333 (4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside])

3D Structure for HMDB0036333 (4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra